N-methyl-5-oxo-1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 403323
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-23(19-13-7-9-15-8-5-6-12-17(15)19)21(26)18-14-20(25)24(22-18)16-10-3-2-4-11-16/h2-6,8,10-12,14,19,22H,7,9,13H2,1H3
• InChIKey: VTUZPAJGVHQFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-5-oxo-1-phenyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0066113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.515772
• LogD (pH = 7.4): 1.8583127
• Log P: 3.056107
• 摩尔折射率: 112.0312 cm^3
• 极化性: 38.253353 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 3